LAMMPS (24 Dec 2015)
# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants

variable T_depart equal 300
variable dt equal 0.0002

#Constante
variable rac3 equal sqrt(3.0)
variable rac1_2 equal sqrt(0.5)
variable rac3_2 equal sqrt(1.5)

#Structure
variable a equal 4.05

variable nx equal 10
variable ny equal 7
variable nz equal 4

variable bx equal ${a}*${nx}*${rac1_2}
variable bx equal 4.05*${nx}*${rac1_2}
variable bx equal 4.05*10*${rac1_2}
variable bx equal 4.05*10*0.707106781186548
variable by equal ${a}*${ny}*${rac3_2}
variable by equal 4.05*${ny}*${rac3_2}
variable by equal 4.05*7*${rac3_2}
variable by equal 4.05*7*1.22474487139159
variable bz equal ${a}*${nz}*${rac3}
variable bz equal 4.05*${nz}*${rac3}
variable bz equal 4.05*4*${rac3}
variable bz equal 4.05*4*1.73205080756888
# =======================================================================

units		metal
atom_style	charge
dimension       3
boundary        p p p


lattice		sc 1.0
Lattice spacing in x,y,z = 1 1 1
region          box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 28.6378246380552 0 ${by} 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 28.6378246380552 0 34.7215171039516 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 28.6378246380552 0 34.7215171039516 0 28.0592230826159 0.0 0.0 0.0
create_box      1 box_vide
Created triclinic box = (0 0 0) to (28.6378 34.7215 28.0592) with tilt (0 0 0)
  2 by 2 by 1 MPI processor grid

# Aluminium atoms z = [111]
lattice custom ${a} a1 ${rac1_2}  0.0      0.0                     a2   0.0   ${rac3_2}   0.0                     a3   0.0      0.0    ${rac3}                         basis 0.0 0.0 0.0                         basis 0.5 0.5 0.0                         basis 0.5 0.166666667 0.33333                         basis 0.0 0.666666667 0.33333                         basis 0.0 0.333333333 0.66667                         basis 0.5 0.833333333 0.66667
lattice custom 4.05 a1 ${rac1_2}  0.0      0.0                     a2   0.0   ${rac3_2}   0.0                     a3   0.0      0.0    ${rac3}                         basis 0.0 0.0 0.0                         basis 0.5 0.5 0.0                         basis 0.5 0.166666667 0.33333                         basis 0.0 0.666666667 0.33333                         basis 0.0 0.333333333 0.66667                         basis 0.5 0.833333333 0.66667
lattice custom 4.05 a1 0.707106781186548  0.0      0.0                     a2   0.0   ${rac3_2}   0.0                     a3   0.0      0.0    ${rac3}                         basis 0.0 0.0 0.0                         basis 0.5 0.5 0.0                         basis 0.5 0.166666667 0.33333                         basis 0.0 0.666666667 0.33333                         basis 0.0 0.333333333 0.66667                         basis 0.5 0.833333333 0.66667
lattice custom 4.05 a1 0.707106781186548  0.0      0.0                     a2   0.0   1.22474487139159   0.0                     a3   0.0      0.0    ${rac3}                         basis 0.0 0.0 0.0                         basis 0.5 0.5 0.0                         basis 0.5 0.166666667 0.33333                         basis 0.0 0.666666667 0.33333                         basis 0.0 0.333333333 0.66667                         basis 0.5 0.833333333 0.66667
lattice custom 4.05 a1 0.707106781186548  0.0      0.0                     a2   0.0   1.22474487139159   0.0                     a3   0.0      0.0    1.73205080756888                         basis 0.0 0.0 0.0                         basis 0.5 0.5 0.0                         basis 0.5 0.166666667 0.33333                         basis 0.0 0.666666667 0.33333                         basis 0.0 0.333333333 0.66667                         basis 0.5 0.833333333 0.66667
Lattice spacing in x,y,z = 2.86378 4.96022 7.01481

create_atoms 	1 region box_vide
Created 1680 atoms

mass		1 26.98

velocity	all create ${T_depart} 277387
velocity	all create 300 277387

pair_style	smtbq
pair_coeff	* * ffield.smtbq.Al Al
Reading potential file ffield.smtbq.Al with DATE: 2015-10-22

neighbor	0.5 bin
neigh_modify	every 20 delay 0 check yes

timestep        ${dt}
timestep        0.0002

thermo_style    custom step temp press pe ke etotal lx ly lz vol
thermo_modify	flush yes
thermo		1


#dump            5 all custom 1 box_Al.lammpstrj id type q x y z

fix		3 all nve
run		10
Neighbor list info ...
  1 neighbor list requests
  update every 20 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.6714
  ghost atom cutoff = 11.6714
  binsize = 5.8357 -> bins = 5 6 5
Memory usage per processor = 4.2858 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 
       0          300    729.26605   -5600.8541    65.108335   -5535.7458    28.637825    34.721517    28.059223    27900.653 
       1    299.98339      729.897   -5600.8505    65.104731   -5535.7458    28.637825    34.721517    28.059223    27900.653 
       2    299.93356     731.7909   -5600.8397    65.093915   -5535.7458    28.637825    34.721517    28.059223    27900.653 
       3     299.8505    734.94708   -5600.8217     65.07589   -5535.7458    28.637825    34.721517    28.059223    27900.653 
       4    299.73426    739.36449   -5600.7964    65.050662   -5535.7458    28.637825    34.721517    28.059223    27900.653 
       5    299.58486    745.04171    -5600.764    65.018238   -5535.7458    28.637825    34.721517    28.059223    27900.653 
       6    299.40234    751.97694   -5600.7244    64.978627   -5535.7458    28.637825    34.721517    28.059223    27900.653 
       7    299.18677    760.16798   -5600.6776    64.931841   -5535.7458    28.637825    34.721517    28.059223    27900.653 
       8     298.9382     769.6122   -5600.6237    64.877894   -5535.7458    28.637825    34.721517    28.059223    27900.653 
       9    298.65669     780.3065   -5600.5626      64.8168   -5535.7458    28.637825    34.721517    28.059223    27900.653 
      10    298.34234    792.24735   -5600.4943    64.748578   -5535.7458    28.637825    34.721517    28.059223    27900.653 
Loop time of 1.49703 on 4 procs for 10 steps with 1680 atoms

Performance: 0.115 ns/day, 207.920 hours/ns, 6.680 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4956     | 1.4957     | 1.4957     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00078988 | 0.00090927 | 0.0010064  |   0.3 |  0.06
Output  | 0.00022459 | 0.00027347 | 0.00034189 |   0.3 |  0.02
Modify  | 6.4373e-05 | 7.8619e-05 | 9.3222e-05 |   0.1 |  0.01
Other   |            | 8.106e-05  |            |       |  0.01

Nlocal:    420 ave 484 max 360 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost:    4305 ave 4365 max 4241 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  159600 ave 183920 max 136800 min
Histogram: 1 0 1 0 0 0 1 0 0 1

Total # of neighbors = 638400
Ave neighs/atom = 380
Neighbor list builds = 0
Dangerous builds = 0

unfix		3
#thermo		15
fix             1 all box/relax tri 0.0 vmax 0.001
minimize        1.0e-8 1.0e-10 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.6714
  ghost atom cutoff = 11.6714
  binsize = 5.8357 -> bins = 5 6 5
Memory usage per processor = 5.4127 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 
      10    298.34234    792.24735   -5600.4943    64.748578   -5535.7458    28.637825    34.721517    28.059223    27900.653 
      11    298.34234      2483.41   -5600.5251    64.748578   -5535.7765    28.617939    34.697415    28.039749    27842.588 
      12    298.34234    3212.2068   -5600.6294    64.748578   -5535.8809    28.605195    34.685635    28.035928     27816.95 
      13    298.34234     1756.312   -5600.6529    64.748578   -5535.9044     28.62806    34.701751     28.05036    27866.456 
      14    298.34234    845.30512   -5600.6668    64.748578   -5535.9182    28.652683    34.704776    28.055059    27897.528 
      15    298.34234    1950.7901   -5600.7433    64.748578   -5535.9948     28.66644    34.670055    28.031028    27859.115 
      16    298.34234    2860.9521   -5600.7579    64.748578   -5536.0093    28.637802    34.669634    28.028024    27827.963 
      17    298.34234    2406.0293   -5600.7642    64.748578   -5536.0156    28.624953    34.689277    28.040313    27843.439 
      18    298.34234    2531.6658   -5600.7645    64.748578   -5536.0159    28.619984    34.690929    28.039526    27839.151 
      19    298.34234    2410.8263   -5600.7651    64.748578   -5536.0166    28.615355     34.70117    28.039934     27843.27 
      20    298.34234    2538.4705   -5600.7654    64.748578   -5536.0169    28.613142    34.700755    28.038049    27838.913 
      21    298.34234    2455.2909   -5600.7657    64.748578   -5536.0171    28.615273    34.700334    28.039158    27841.749 
      22    298.34234    2578.5637    -5600.766    64.748578   -5536.0174    28.614997    34.695849    28.038814    27837.541 
      23    298.34234    2413.5858   -5600.7667    64.748578   -5536.0181    28.617591    34.695982    28.041829    27843.164 
      24    298.34234      2575.34   -5600.7677    64.748578   -5536.0191    28.614711    34.696953    28.038299    27837.636 
      25    298.34234    2313.5501   -5600.7689    64.748578   -5536.0203    28.618801    34.702208    28.039031    27846.559 
      26    298.34234    2589.6554   -5600.7724    64.748578   -5536.0239    28.622807    34.692685    28.033282    27837.106 
      27    298.34234    2258.4841   -5600.7755    64.748578   -5536.0269    28.633037    34.683012    28.042438    27848.382 
      28    298.34234    2668.7002   -5600.7789    64.748578   -5536.0303    28.632179    34.665065    28.043666    27834.358 
      29    298.34234     2339.309   -5600.8141    64.748578   -5536.0655    28.626885    34.675842    28.051214    27845.356 
      30    298.34234    2846.4227   -5600.8223    64.748578   -5536.0737    28.612492     34.69364    28.033449    27828.006 
      31    298.34234    2534.6985   -5600.8246    64.748578    -5536.076    28.611965    34.709562    28.031793    27838.619 
      32    298.34234    2278.6053   -5600.8262    64.748578   -5536.0776    28.617042    34.703828    28.040241    27847.349 
      33    298.34234     2477.381   -5600.8269    64.748578   -5536.0783    28.616395    34.695005    28.041167     27840.56 
      34    298.34234    2561.8128   -5600.8271    64.748578   -5536.0785    28.615917     34.69647    28.037549    27837.678 
      35    298.34234    2470.4145   -5600.8273    64.748578   -5536.0787    28.617208    34.699332    28.037111    27840.795 
      36    298.34234    2415.0452   -5600.8276    64.748578    -5536.079    28.617651     34.69562    28.041578    27842.683 
      37    298.34234    2514.0703   -5600.8277    64.748578   -5536.0791    28.616929    34.693138    28.040886    27839.303 
      38    298.34234    2515.7338    -5600.828    64.748578   -5536.0794    28.619947    34.694884     28.03646    27839.244 
      39    298.34234    2402.2948   -5600.8281    64.748578   -5536.0796    28.620623     34.69709    28.037911    27843.113 
      40    298.34234    2457.1081   -5600.8289    64.748578   -5536.0804    28.612617    34.697892    28.043218    27841.237 
      41    298.34234    2729.4589   -5600.8299    64.748578   -5536.0814    28.610746    34.694899    28.038106    27831.941 
      42    298.34234    2487.8313   -5600.8331    64.748578   -5536.0845    28.620239    34.701333    28.031882    27840.157 
      43    298.34234    1959.1329   -5600.8393    64.748578   -5536.0908    28.609631    34.719775    28.045509    27858.164 
      44    298.34234    2535.5621   -5600.8461    64.748578   -5536.0975    28.587496    34.720535    28.046731    27838.433 
      45    298.34234    2978.3628    -5600.858    64.748578   -5536.1095    28.609197    34.699148    28.027451    27823.264 
      46    298.34234    2351.5532   -5600.8632    64.748578   -5536.1146    28.624986    34.701661    28.031447    27844.605 
      47    298.34234    2294.1629   -5600.8704    64.748578   -5536.1218    28.614261    34.700247    28.045027    27846.522 
      48    298.34234    2528.0548    -5600.871    64.748578   -5536.1225    28.612265    34.696612    28.041878    27838.536 
      49    298.34234    2516.2649   -5600.8715    64.748578   -5536.1229    28.618047    34.695729    28.037328    27838.936 
      50    298.34234    2461.5711   -5600.8715    64.748578   -5536.1229     28.61865    34.696255    28.038191    27840.802 
Loop time of 10.0107 on 4 procs for 40 steps with 1680 atoms

98.5% CPU use with 4 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -5600.49433365     -5600.87146764     -5600.87150075
  Force two-norm initial, final = 50.9055 1.01476
  Force max component initial, final = 29.378 0.811083
  Final line search alpha, max atom move = 0.00128157 0.00103946
  Iterations, force evaluations = 40 75

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9932     | 9.9933     | 9.9933     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0059471  | 0.0059789  | 0.0059991  |   0.0 |  0.06
Output  | 0.00088    | 0.0010666  | 0.0015972  |   0.9 |  0.01
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.01039    |            |       |  0.10

Nlocal:    420 ave 426 max 416 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost:    4305 ave 4309 max 4299 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  159600 ave 161880 max 158080 min
Histogram: 1 1 0 0 0 1 0 0 0 1

Total # of neighbors = 638400
Ave neighs/atom = 380
Neighbor list builds = 0
Dangerous builds = 0

unfix		1
thermo		1
fix             3 all nve
run             10
Neighbor list info ...
  1 neighbor list requests
  update every 20 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.6714
  ghost atom cutoff = 11.6714
  binsize = 5.8357 -> bins = 5 6 5
Memory usage per processor = 4.2877 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 
      50    298.34234    2461.5711   -5600.8715    64.748578   -5536.1229     28.61865    34.696255    28.038191    27840.802 
      51    298.30489    2462.7206   -5600.8634    64.740449   -5536.1229     28.61865    34.696255    28.038191    27840.802 
      52    298.23415    2465.1307    -5600.848    64.725096   -5536.1229     28.61865    34.696255    28.038191    27840.802 
      53    298.13012    2468.8007   -5600.8254    64.702519   -5536.1229     28.61865    34.696255    28.038191    27840.802 
      54    297.99284    2473.7295   -5600.7956    64.672726   -5536.1229     28.61865    34.696255    28.038191    27840.802 
      55    297.82234    2479.9155   -5600.7586    64.635722   -5536.1229     28.61865    34.696255    28.038191    27840.802 
      56    297.61866    2487.3567   -5600.7144    64.591518   -5536.1229     28.61865    34.696255    28.038191    27840.802 
      57    297.38185    2496.0508    -5600.663    64.540124   -5536.1229     28.61865    34.696255    28.038191    27840.802 
      58    297.11198    2505.9952   -5600.6045    64.481554   -5536.1229     28.61865    34.696255    28.038191    27840.802 
      59    296.80911    2517.1867   -5600.5387    64.415823   -5536.1229     28.61865    34.696255    28.038191    27840.802 
      60    296.47332    2529.6221   -5600.4659    64.342947   -5536.1229     28.61865    34.696255    28.038191    27840.802 
Loop time of 1.2969 on 4 procs for 10 steps with 1680 atoms

Performance: 0.133 ns/day, 180.125 hours/ns, 7.711 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2955     | 1.2955     | 1.2955     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00080395 | 0.00095397 | 0.0010161  |   0.3 |  0.07
Output  | 0.00023341 | 0.00028217 | 0.00041556 |   0.5 |  0.02
Modify  | 7.2241e-05 | 7.993e-05  | 8.8692e-05 |   0.1 |  0.01
Other   |            | 8.166e-05  |            |       |  0.01

Nlocal:    420 ave 424 max 416 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost:    4305 ave 4309 max 4301 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  159600 ave 161120 max 158080 min
Histogram: 1 0 0 0 0 2 0 0 0 1

Total # of neighbors = 638400
Ave neighs/atom = 380
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:13
